Crystallography Open Database

Information card for entry 7249891

Preview

Coordinates	7249891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N2 S
Calculated formula	C17 H20 N2 S
Title of publication	Separation of isomers of chiral thiourea derivatives via spontaneous resolution and rationale of molecular recognition
Authors of publication	Dwivedi, Astha M.; Gonnade, Rajesh G.; Sahoo, Suban K.; Bedekar, Ashutosh V.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	9
Pages of publication	1240 - 1247
a	10.2178 ± 0.0002 Å
b	10.2178 ± 0.0002 Å
c	13.0003 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	1175.44 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298216 (current)	2025-03-04	cif/ Updating files of 7249891, 7249892 Original log message: Adding full bibliography for 7249891--7249892.cif.	7249891.cif
297605	2025-02-06	cif/ Adding structures of 7249891, 7249892 via cif-deposit CGI script.	7249891.cif